Gaussian 09 GINC-KIMIK2131 CBGUSER 000005376 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.28429999999975 0 1 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17912.inp" -scrdir="/scratch/" chk=000005376.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 12 20 19 27 28 4 5 7 6 8 9 10 11 29 30 15 16 17 18 13 31 14 32 33 34 35 13 14 36 37 21 38 22 39 23 42 24 43 20 40 41 44 45 25 46 25 47 26 48 26 49 50 51 52 53 54 55 56 57 1.3705 1.4215 1.4625 1.4624 1.4624 1.3753 1.4543 1.5005 1.5215 1.4845 1.395 1.395 1.5241 1.0957 1.0979 1.3726 1.3724 1.3802 1.3801 1.3949 1.0876 1.3951 1.0873 1.0928 1.095 1.0946 1.3903 1.3902 1.0834 1.0863 1.395 1.0858 1.3949 1.0858 1.3949 1.0864 1.395 1.0864 1.5204 1.0979 1.0986 1.0954 1.0948 1.395 1.0861 1.395 1.0861 1.395 1.086 1.395 1.0861 1.086 1.0861 1.0942 1.0961 1.097 1.0957 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 19 19 27 4 4 5 3 3 6 3 3 9 4 4 4 11 11 29 3 3 15 4 4 17 5 5 13 5 5 14 6 6 6 33 33 34 1 1 13 9 9 12 10 10 12 7 7 21 7 7 22 8 8 23 8 8 24 2 2 2 20 20 40 1 1 1 19 19 44 15 15 25 16 16 25 17 17 26 18 18 26 21 21 22 23 23 24 2 2 2 52 52 53 2 2 2 55 55 56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 27 28 28 5 7 7 6 8 8 9 10 10 11 29 30 29 30 30 15 16 16 17 18 18 13 31 31 14 32 32 33 34 35 34 35 35 13 14 14 12 36 36 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107.5083 110.6308 112.1936 110.5863 108.3645 106.5164 108.3459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 20 20 12 12 12 27 27 27 28 28 28 19 19 19 28 28 28 19 19 19 27 27 27 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 10 10 3 3 9 9 4 4 4 29 29 29 30 30 30 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 5 5 31 31 5 5 32 32 1 1 14 14 1 1 13 13 7 7 38 38 7 7 39 39 8 8 42 42 8 8 43 43 2 2 2 40 40 40 41 41 41 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 20 20 20 19 19 19 19 19 19 27 27 27 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 14 19 44 45 20 40 41 20 40 41 52 53 54 52 53 54 55 56 57 55 56 57 6 8 6 8 9 10 9 10 15 16 15 16 11 29 30 11 29 30 17 18 17 18 13 31 13 31 14 32 14 32 33 34 35 33 34 35 33 34 35 21 38 21 38 22 39 22 39 23 42 23 42 24 43 24 43 12 36 12 36 12 37 12 37 9 36 9 36 10 37 10 37 25 46 25 46 25 47 25 47 26 48 26 48 26 49 26 49 1 44 45 1 44 45 1 44 45 22 50 22 50 21 50 21 50 24 51 24 51 23 51 23 51 30.0086 -149.9972 179.0808 -63.615 57.1992 59.2702 179.1791 -63.2777 -178.2306 -58.3217 59.2215 -72.8853 50.831 170.9061 164.619 -71.6647 48.4104 176.781 -62.0757 59.0125 -60.718 60.4253 -178.4865 -2.7559 179.806 177.0723 -0.3657 89.8208 -90.1775 -90.0045 89.9972 -89.8252 90.2142 90.0035 -89.9572 90.0088 -32.347 -147.8818 -92.3427 145.3014 29.7666 89.993 -89.9588 -87.7037 92.3445 179.9768 -0.3943 -0.0249 179.6041 -179.9856 -0.1295 0.0161 179.8722 -58.3096 -178.0869 62.8902 65.1084 -54.6689 -173.6918 178.8332 59.0559 -59.967 -179.9741 0.0244 -0.0156 179.983 179.9707 -0.0427 0.0122 179.9987 -179.9729 0.1183 -0.0228 -179.9316 179.969 0.0953 0.0189 -179.8549 0.0125 178.6619 -179.6231 -0.9737 0.005 179.9588 -179.8539 0.0999 -179.9972 1.4559 0.0087 -178.5382 179.9884 0.0349 -0.0175 -179.9709 -0.0015 -179.9711 179.9999 0.0302 0.0084 179.9778 -179.9786 -0.0092 0.0005 -179.9921 179.9115 -0.0811 0.0073 -179.9554 179.8841 -0.0786 179.2598 59.2713 -61.6472 58.3375 -61.651 177.4306 -56.957 -176.9454 62.1361 0.0213 -179.9727 179.9909 -0.0031 -0.0248 179.9693 -179.9942 -0.0001 0.0249 179.9861 -179.9825 -0.0213 -0.0288 -179.9901 179.9338 -0.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 304 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19990 LenP2D= 60547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00387 0.00458 0.00532 0.00717 0.00869 0.00877 0.00917 0.01048 0.01479 0.01623 0.01785 0.01953 0.02002 0.02082 0.02143 0.02154 0.02155 0.02155 0.02156 0.02156 0.02159 0.02160 0.02170 0.02173 0.02184 0.02186 0.02198 0.02207 0.02227 0.02230 0.02248 0.02264 0.02278 0.02302 0.02326 0.02343 0.02361 0.02439 0.02491 0.02792 0.04250 0.04409 0.04535 0.05548 0.05564 0.05614 0.05675 0.05814 0.05854 0.07056 0.07085 0.07469 0.07532 0.09113 0.09568 0.11017 0.12297 0.13177 0.13298 0.15521 0.15790 0.15943 0.15981 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16012 0.16017 0.16031 0.16042 0.16048 0.16064 0.16101 0.16119 0.16422 0.17755 0.18294 0.20713 0.21798 0.21950 0.22000 0.22008 0.22011 0.22138 0.22264 0.22566 0.22867 0.23156 0.23726 0.24343 0.24378 0.24995 0.25057 0.25588 0.25987 0.29879 0.30116 0.30639 0.30684 0.31956 0.33726 0.33846 0.33909 0.34000 0.34070 0.34111 0.34123 0.34166 0.34209 0.34219 0.34262 0.34287 0.34332 0.34388 0.34540 0.34615 0.34962 0.35096 0.35216 0.35251 0.35261 0.35267 0.35270 0.35273 0.35278 0.35283 0.35311 0.35358 0.35447 0.35649 0.36178 0.36580 0.36858 0.37250 0.38167 0.41779 0.42350 0.42439 0.42475 0.43120 0.43376 0.43649 0.46245 0.46260 0.46386 0.46460 0.46514 0.46633 0.47295 0.47839 0.48173 0.48512 0.49083 0.50101 0.50809 0.53725 0.54982 RFO step: Lambda=-2.76905252D-08. 1 2 0.00078074 0.00000049 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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-0.00105 -0.00095 -0.00091 -0.00107 -0.00088 -0.00084 -0.00100 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00007 0.00012 0.00012 -0.00001 0.00004 0.00002 0.00007 0.00003 -0.00002 0.00002 -0.00003 2.65051 2.78510 2.79956 2.79292 2.79114 2.61995 2.83386 2.84152 2.88907 2.83475 2.68382 2.69385 2.93130 2.08329 2.09760 2.68779 2.68892 2.68940 2.69105 2.66642 2.07039 2.65585 2.06948 2.08906 2.08916 2.08714 2.67953 2.67810 2.06727 2.06811 2.66609 2.06934 2.66763 2.07138 2.66855 2.07180 2.66481 2.06941 2.90064 2.08746 2.11173 2.09238 2.09520 2.67374 2.07123 2.67337 2.07145 2.67228 2.07150 2.67392 2.07118 2.07107 2.07082 2.08550 2.11650 2.08734 2.08824 2.11577 2.08651 2.05607 1.97482 1.97171 1.95033 2.14002 2.13848 2.00399 2.14228 2.13787 2.00301 2.10624 2.12808 2.04808 1.99386 1.92293 1.88806 1.91860 1.88027 1.85414 2.11969 2.10170 2.06087 2.11986 2.10654 2.05527 2.12767 2.07755 2.07793 2.12201 2.08068 2.08022 1.94192 1.92988 1.93992 1.88413 1.87845 1.88732 2.17508 2.01862 2.08944 2.08528 2.08349 2.11442 2.09359 2.11795 2.07160 2.11145 2.07880 2.09291 2.11240 2.07971 2.09106 2.11499 2.08938 2.07861 2.11495 2.07651 2.09172 1.93385 1.89981 1.96843 1.88662 1.90439 1.86791 1.85319 1.92923 1.91263 1.92002 1.94845 1.90026 2.10010 2.08848 2.09460 2.09826 2.08987 2.09506 2.09945 2.08885 2.09488 2.10044 2.08792 2.09482 2.08300 2.10000 2.10016 2.08105 2.10080 2.10132 1.92953 1.97169 1.91223 1.88274 1.87817 1.88662 1.91087 1.98135 1.91685 1.88117 1.88338 1.88747 -0.00327 -3.13524 -3.13135 -1.04943 1.04496 1.38701 -2.82383 -0.75360 -2.65810 -0.58574 1.48449 -0.96488 1.14684 -3.03195 3.06919 -1.10228 1.00211 3.04526 -1.13503 0.98026 -0.98717 1.11573 -3.05217 -0.17654 2.95700 2.92317 -0.22648 2.31389 -0.87138 -0.78880 2.30912 -0.80709 2.38171 2.29563 -0.79876 2.04282 -0.12679 -2.14667 -1.09129 3.02229 1.00240 2.35984 -0.84225 -0.78921 2.29189 3.12702 -0.02250 0.02716 -3.12237 -3.11750 -0.00153 -0.01820 3.09778 -1.08640 3.10314 1.00680 1.08552 -1.00813 -3.10447 3.09874 1.00509 -1.09125 -3.11462 0.02150 -0.01916 3.11696 3.12347 -0.02320 0.02752 -3.11915 3.10661 -0.05706 0.02379 -3.13987 -3.09965 0.03795 -0.01636 3.12123 -0.01737 3.12447 3.13215 -0.00919 -0.00035 3.13069 -3.11633 0.01470 -3.13380 0.00754 -0.00219 3.13914 -3.13987 0.01200 0.01085 -3.12047 0.00050 3.13830 -3.13558 0.00222 -0.01725 3.12777 3.12946 -0.00872 -0.01599 3.12614 -3.13565 0.00648 0.00108 3.13914 -3.13648 0.00158 -3.10951 1.08574 -1.02593 1.09337 -0.99457 -3.10624 -0.93214 -3.02008 1.15144 0.01035 -3.13935 -3.12744 0.00605 -0.00206 -3.13555 3.13610 0.00261 0.00004 -3.13578 3.14109 0.00527 0.00732 -3.14005 -3.13073 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.006344 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.042029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 12 20 19 27 28 4 5 7 6 8 9 10 11 29 30 15 16 17 18 13 31 14 32 33 34 35 13 14 36 37 21 38 22 39 23 42 24 43 20 40 41 44 45 25 46 25 47 26 48 26 49 50 51 52 53 54 55 56 57 1.4026 1.4738 1.4815 1.4779 1.477 1.3864 1.4996 1.5037 1.5289 1.5 1.4202 1.4255 1.5512 1.1024 1.11 1.4223 1.4229 1.4232 1.4241 1.411 1.0956 1.4054 1.0951 1.1055 1.1055 1.1045 1.418 1.4172 1.094 1.0944 1.4108 1.095 1.4117 1.0961 1.4121 1.0964 1.4102 1.0951 1.535 1.1046 1.1175 1.1072 1.1087 1.4149 1.0961 1.4147 1.0962 1.4141 1.0962 1.415 1.096 1.096 1.0958 1.1036 1.12 1.1046 1.1051 1.1196 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 19 19 27 4 4 5 3 3 6 3 3 9 4 4 4 11 11 29 3 3 15 4 4 17 5 5 13 5 5 14 6 6 6 33 33 34 1 1 13 9 9 12 10 10 12 7 7 21 7 7 22 8 8 23 8 8 24 2 2 2 20 20 40 1 1 1 19 19 44 15 15 25 16 16 25 17 17 26 18 18 26 21 21 22 23 23 24 2 2 2 52 52 53 2 2 2 55 55 56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 27 28 28 5 7 7 6 8 8 9 10 10 11 29 30 29 30 30 15 16 16 17 18 18 13 31 31 14 32 32 33 34 35 34 35 35 13 14 14 12 36 36 12 37 37 21 38 38 22 39 39 23 42 42 24 43 43 20 40 41 40 41 41 19 44 45 44 45 45 25 46 46 25 47 47 26 48 48 26 49 49 22 50 50 24 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.8051 113.1491 112.9839 111.7514 122.6186 122.5238 114.8186 122.7419 122.4904 114.7661 120.6817 121.929 117.3442 114.2371 110.1761 108.1756 109.9326 107.7265 106.239 121.4507 120.4179 118.0783 121.4626 120.6954 117.7551 121.908 119.0336 119.0568 121.584 119.2145 119.1855 111.2687 110.576 111.1467 107.9506 107.6262 108.1338 124.624 115.6594 119.7143 119.4787 119.3751 121.1462 119.9537 121.347 118.6966 120.9768 119.1082 119.9142 121.0327 119.1565 119.8101 121.1807 119.7133 119.0941 121.1798 118.9741 119.8457 110.7909 108.8529 112.7844 108.0998 109.1165 107.0231 106.1873 110.5353 109.5906 110.0086 111.6318 108.8734 120.3276 119.6607 120.0113 120.2205 119.741 120.0382 120.2908 119.6811 120.028 120.3466 119.6275 120.0256 119.3467 120.3215 120.3302 119.2344 120.3674 120.3973 110.5529 112.9716 109.5659 107.8684 107.6118 108.095 109.4849 113.5247 109.827 107.7818 107.9098 108.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 20 20 12 12 12 27 27 27 28 28 28 19 19 19 28 28 28 19 19 19 27 27 27 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 10 10 3 3 9 9 4 4 4 29 29 29 30 30 30 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 5 5 31 31 5 5 32 32 1 1 14 14 1 1 13 13 7 7 38 38 7 7 39 39 8 8 42 42 8 8 43 43 2 2 2 40 40 40 41 41 41 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 20 20 20 19 19 19 19 19 19 27 27 27 27 27 27 28 28 28 28 28 28 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 13 14 19 44 45 20 40 41 20 40 41 52 53 54 52 53 54 55 56 57 55 56 57 6 8 6 8 9 10 9 10 15 16 15 16 11 29 30 11 29 30 17 18 17 18 13 31 13 31 14 32 14 32 33 34 35 33 34 35 33 34 35 21 38 21 38 22 39 22 39 23 42 23 42 24 43 24 43 12 36 12 36 12 37 12 37 9 36 9 36 10 37 10 37 25 46 25 46 25 47 25 47 26 48 26 48 26 49 26 49 1 44 45 1 44 45 1 44 45 22 50 22 50 21 50 21 50 24 51 24 51 23 51 23 -0.2112 -179.6556 -179.4127 -60.1247 59.8731 79.515 -161.7475 -43.1299 -152.2327 -33.4952 85.1224 -55.2316 65.7556 -173.6688 175.8801 -63.1328 57.4429 174.4567 -65.0566 56.1411 -56.5678 63.9188 -174.8834 -10.1042 169.413 167.5034 -12.9794 132.5784 -49.9268 -45.1992 132.2956 -46.2448 136.4569 131.5352 -45.7632 117.0321 -7.2826 -123.0178 -62.5194 173.1659 57.4307 135.2371 -48.2281 -45.2101 131.3247 179.1672 -1.2875 1.5608 -178.894 -178.6207 -0.0897 -1.0462 177.4848 -62.2409 177.7999 57.6904 62.2036 -57.7555 -177.865 177.5577 57.5985 -62.511 -178.4614 1.2212 -1.1019 178.5807 178.9656 -1.3267 1.5778 -178.7146 177.9942 -3.2727 1.3611 -179.9058 -177.597 2.1717 -0.9368 178.8318 -0.9976 179.0268 179.4572 -0.5184 -0.0202 179.3749 -178.5516 0.8435 -179.5508 0.4243 -0.1273 179.8478 -179.9021 0.6868 0.6243 -178.7868 0.0319 179.8158 -179.6481 0.1358 -0.9849 179.2141 179.3093 -0.4917 -0.9147 179.1176 -179.6555 0.3768 0.063 179.8601 -179.7037 0.0934 -178.1082 62.2594 -58.721 62.6997 -56.9327 -177.9131 -53.357 -172.9893 66.0302 0.5936 -179.8706 -179.1896 0.3462 -0.1222 -179.658 179.6782 0.1424 0.0026 -179.6695 179.9701 0.298 0.4175 -179.9105 -179.3788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3724911 0.0701604 0.0643228 -9.90692 -9.90657 -9.89916 -9.89868 -9.89860 -9.89836 -9.89733 -9.89706 -9.89569 -9.89526 -9.89434 -9.89404 -9.89393 -9.89373 -9.89372 -9.89287 -9.89276 -9.89118 -9.89089 -9.89078 -9.89059 -9.88389 -9.87208 -0.98388 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0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00242 0.00020 -0.00012 -0.00012 0.00026 0.00080 -0.00036 0.00040 0.00009 0.00022 -0.00011 0.00108 -0.00688 -0.00305 0.01286 0.00451 -0.01163 0.00154 -0.01022 -0.00201 -0.01403 -0.02209 -0.01461 -0.00956 -0.01122 -0.00302 -0.00261 0.01784 0.01175 -0.03306 0.03191 0.01428 -0.02952 0.03433 -0.02204 -0.00493 0.01013 -0.00719 -0.00196 0.01042 -0.00263 -0.00475 0.01239 -0.00382 0.03463 -0.00110 -0.03714 -0.03104 -0.02346 0.09600 0.12142 -0.02161 -0.04118 0.05471 -0.00025 0.02460 -0.01359 -0.00082 -0.00266 0.01235 0.01767 -0.00036 0.00706 -0.00120 0.00069 0.00052 -0.00035 0.00383 0.00028 0.01573 -0.07171 0.00332 -0.00346 0.00395 -0.00860 -0.00085 -0.00978 0.00178 -0.29473 0.26803 -0.03455 -0.46851 0.04182 0.17323 0.00014 -0.63233 0.08749 -0.07782 0.04857 0.05023 0.01128 -0.04926 0.08460 -0.01938 0.00237 0.01767 -0.21936 0.00428 -0.14912 -0.24487 -0.72857 -0.01407 -0.58707 -0.15316 0.30869 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0.67164 0.13470 -0.72526 -0.12128 0.33103 -0.03486 -0.06717 0.23224 0.41228 0.00047 -0.26701 0.70351 -0.03262 0.63188 -0.28849 -0.21412 0.26347 -0.50473 -0.16965 -0.26333 0.84051 0.98911 -0.32395 0.52757 0.06737 0.02738 0.64761 0.11430 0.66588 -0.41684 0.37436 0.45109 0.40780 -0.94479 0.78143 -0.45876 0.07885 0.05760 -0.11866 -0.12780 -0.07097 0.41198 0.12315 -0.09161 -0.01051 0.65012 -0.11165 -0.34590 -0.07014 -0.47655 0.24251 0.04988 -0.07712 -0.22042 0.10292 0.10972 0.03913 -0.00435 -0.00547 0.00245 0.00376 -0.00054 -0.04625 0.01037 -0.08938 -0.10122 -0.02332 -0.00824 0.00142 0.06913 0.00202 0.00498 -0.00496 0.05638 -0.00128 -0.00269 0.00016 0.00319 -0.00027 -0.00408 -0.00563 -0.00050 0.00134 -0.00171 -0.00122 0.03036 -0.00480 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.0418 -0.9849 0.2546 1.4561 -146.7721 -166.0453 -155.7801 -3.5041 0.9403 -2.0717 9.4271 -9.8461 0.4191 -3.5041 0.9403 -2.0717 62.5998 -35.6442 -8.7522 -22.2091 -50.3312 -18.1988 -67.3411 -10.3513 3.5746 0.1196 -16517.8224 -2868.6285 -1085.8558 -160.9280 -132.9149 217.3350 22.7424 -92.0942 17.3874 -3565.5219 -3293.4049 -673.2580 -43.0352 35.9100 31.4284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621414 0.0667414 0.0590749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 316 316 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19591 LenP2D= 59141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 312 312 312 312 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1136.03343795648 -1136.20956001237 -0.176122055885 -1136.48678567165 -0.277225659278 -1136.48419694099 0.002588730651 -1136.50479844225 -0.020601501257 -1136.50729745789 -0.002499015637 -1136.50745580512 -0.000158347230 -1136.50748256994 -0.000026764822 -1136.50787861398 -0.000396044039 -1136.50787870931 -0.000000095334 -1136.50787951623 -0.000000806918 -1136.50787983998 -0.000000323753 -1136.50787990126 -0.000000061278 -1136.50787990452 -0.000000003256 -1136.50787990496 -0.000000000437 -1136.50787990501 -0.000000000051 -1136.50787990499 0.000000000020 -1136.50787990 17 1.132486294009e+03 -7.493546840154e+03 2.798886438804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09867864e-01 -3.87507096e-01 1.00170204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012306367 0.018889450 -0.031631493 -0.000089897 0.000936225 0.006613014 -0.036972786 0.016304106 0.006632729 0.011031092 -0.000367425 0.005796595 -0.004046565 -0.005142123 0.002304410 0.006975696 -0.004831080 0.003901636 0.026954297 0.050287319 0.001892640 0.038928577 -0.002741493 -0.007641192 0.005161479 -0.000883754 0.005447503 0.006344164 0.002670922 -0.009062804 -0.001348225 0.007676948 -0.004825738 0.003866416 -0.002085499 0.008303043 -0.012235823 -0.003959115 0.019300646 -0.001110289 0.004054001 -0.017145549 -0.003251088 -0.020604248 0.020764633 -0.009333912 -0.014764997 -0.024063454 -0.011644371 -0.002245255 0.020548310 -0.016120167 0.002625320 -0.017010671 -0.005818842 0.007188501 -0.000616229 0.012978022 -0.002025099 0.011608803 -0.001229147 -0.008577125 0.011656343 -0.004699995 -0.005278358 -0.013002793 -0.004695914 -0.001593367 0.012133503 -0.008718307 0.001644871 -0.010085376 -0.005186859 -0.011963312 -0.000997365 -0.013442306 -0.001316344 0.000993471 0.003743390 -0.008583106 0.014129935 0.003830894 0.005650300 0.008621127 0.008295054 -0.002495157 0.000512693 -0.006609059 0.000471900 0.002659561 -0.004097417 -0.001015407 0.003723088 -0.004647394 -0.000383004 -0.002991508 0.004670101 -0.003850019 -0.003495301 0.002182643 0.007323455 -0.000117567 -0.006583382 0.000400458 -0.003177416 0.007652578 -0.000127181 0.002345560 0.005288993 0.001036748 -0.003804467 0.002633821 0.004653993 0.003977981 0.001788968 0.005596525 -0.002956306 0.001024991 0.005033755 0.002449465 0.001281191 -0.005309513 -0.013640691 0.005952000 -0.000276538 0.002931585 0.004960493 0.000348012 -0.004140918 -0.000654319 -0.000948815 0.008926683 -0.000694199 -0.008019454 0.003052358 -0.001031056 -0.004353172 0.005459981 -0.002543648 -0.002758825 -0.006008629 -0.003044197 -0.001500157 0.006219778 -0.004498704 0.000343378 -0.005309249 -0.002783005 -0.006280497 -0.000517178 -0.006759586 -0.000799121 0.000778022 -0.006451343 -0.000305770 0.000154650 -0.000902521 -0.006133531 -0.013375662 0.005888419 -0.000357521 0.002197197 0.002551316 -0.003969491 0.003726811 0.005825750 -0.003500940 -0.013383131 -0.000872388 0.006209626 -0.000763067 0.050287319 0.009764673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1136.55197214139 -1136.55198545899 -0.000013317600 -1136.55198542356 0.000000035431 -1136.55198553792 -0.000000114365 -1136.55198554140 -0.000000003478 -1136.55198554681 -0.000000005415 -1136.55198554689 -0.000000000080 -1136.55198554693 -0.000000000037 -1136.55198555 8 1.130503400695e+03 -7.390884769309e+03 2.748742519328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788372 -13.995153 -9.961296 -9.949719 -9.923504 -9.914155 -9.913596 -9.910048 -9.909031 -9.907477 -9.907051 -9.906538 -9.903033 -9.902517 -9.902329 -9.901667 -9.900725 -9.900227 -9.899748 -9.899684 -9.899514 -9.899263 -9.898854 -9.896788 -9.896630 -9.896147 -9.891173 -9.878115 -0.964480 -0.839702 -0.785691 -0.771819 -0.766361 -0.734248 -0.702534 -0.687626 -0.675441 -0.669826 -0.666581 -0.665047 -0.656376 -0.639650 -0.627295 -0.595214 -0.569931 -0.551569 -0.547201 -0.536190 -0.535204 -0.529252 -0.520537 -0.515272 -0.484851 -0.475940 -0.461298 -0.443491 -0.439957 -0.425858 -0.422649 -0.410821 -0.408863 -0.401206 -0.398034 -0.396990 -0.395445 -0.390445 -0.386683 -0.379882 -0.372051 -0.367728 -0.364746 -0.363710 -0.360585 -0.350235 -0.349413 -0.337824 -0.329940 -0.328900 -0.326373 -0.325343 -0.320355 -0.314745 -0.311308 -0.309710 -0.306850 -0.301142 -0.294801 -0.291919 -0.285752 -0.277157 -0.275843 -0.269628 -0.239797 -0.227898 -0.225075 -0.218845 -0.216531 -0.200484 -0.170825 -0.165110 -0.063848 -0.039696 -0.035266 -0.029274 -0.025174 -0.019646 0.025561 0.045045 0.074563 0.087035 0.091153 0.095184 0.099686 0.101898 0.103889 0.106300 0.109397 0.110475 0.114426 0.119887 0.128730 0.133700 0.135258 0.137271 0.137689 0.142275 0.144372 0.146455 0.148847 0.153973 0.156550 0.158074 0.158570 0.160969 0.164770 0.171355 0.177664 0.180255 0.183025 0.185170 0.189940 0.193344 0.204557 0.206188 0.206628 0.210726 0.213292 0.214436 0.218908 0.222298 0.223006 0.229837 0.231940 0.239983 0.244914 0.251261 0.256099 0.260123 0.264308 0.268640 0.270923 0.278285 0.282264 0.283318 0.292677 0.295557 0.300449 0.302515 0.304607 0.314234 0.318302 0.323513 0.325749 0.331346 0.334065 0.334722 0.336779 0.343523 0.347599 0.352871 0.354858 0.359655 0.364606 0.366292 0.371424 0.375453 0.376377 0.378731 0.382734 0.383580 0.385715 0.392882 0.397014 0.404077 0.404934 0.408138 0.410763 0.413135 0.418110 0.422362 0.428825 0.431796 0.434970 0.440724 0.448663 0.450448 0.450848 0.454937 0.457620 0.466957 0.471500 0.473574 0.481301 0.487676 0.501336 0.506081 0.515514 0.521798 0.530919 0.548205 0.554657 0.561810 0.570879 0.587295 0.593528 0.604548 0.608936 0.620706 0.623383 0.628566 0.630902 0.634081 0.637425 0.643249 0.644343 0.650296 0.659986 0.674737 0.678283 0.693487 0.703884 0.709549 0.729172 0.734614 0.755382 0.767355 0.776796 0.794165 0.816848 0.842603 0.855582 0.867058 0.876290 0.893076 0.900964 0.906055 0.915035 0.917863 0.924446 0.929644 0.939648 0.946415 0.948878 0.956703 0.970612 0.977094 0.984394 0.990350 1.000091 1.011252 1.018215 1.038198 1.048908 1.055780 1.058542 1.069575 1.077999 1.097512 1.102550 1.109896 1.116569 1.121173 1.129077 1.134009 1.142662 1.149778 1.165661 1.174301 1.180511 1.189325 1.197449 1.216757 1.228560 1.238393 1.248259 1.253963 1.269513 1.287691 1.294705 1.324312 1.360690 1.380871 1.402867 1.414364 1.448446 1.476056 1.500769 1.518327 1.526240 1.817529 22.283123 22.404488 22.431020 22.496670 22.523175 22.548646 22.560819 22.568088 22.571923 22.583805 22.587892 22.596413 22.611463 22.622851 22.642035 22.658130 22.668760 22.683526 22.691074 22.701182 22.703116 22.733396 22.785852 22.788302 22.798390 22.809505 31.511983 41.572032 29.116046 22.050524 15.956753 15.958243 15.957521 15.957793 15.957982 15.954215 15.953992 15.954154 15.954810 15.953729 15.954189 15.954126 15.954145 15.955654 15.956096 15.955884 15.955911 15.955729 15.954154 15.954508 15.955737 15.954219 15.954274 15.954150 15.956906 15.957434 2.526637 1.756187 1.468653 1.499708 1.504943 1.510947 1.561613 1.532242 1.600225 1.568201 1.601321 1.602991 1.671371 1.418497 1.640172 1.574675 1.521041 1.448820 1.441859 1.459432 1.468872 1.560258 1.423049 1.504838 1.190066 1.425324 1.018879 1.219626 1.030320 1.294166 1.254247 1.367663 1.285065 1.219848 1.241099 1.210898 1.276001 1.270882 1.257603 1.289662 1.187987 1.201663 1.210552 1.216895 1.215229 1.246813 1.104929 1.210572 1.240787 1.298338 1.164355 1.433656 1.169309 1.116979 1.105226 1.271116 1.336258 1.386122 1.352115 1.313567 1.280694 1.564378 1.869418 1.503818 1.256682 1.144329 1.131573 1.164413 1.178019 1.523172 1.450773 1.675185 1.457382 1.323661 1.435039 1.428488 1.435117 1.508078 1.636915 1.921248 1.170182 1.138171 1.292001 1.184568 1.415774 1.534571 1.380044 1.344796 1.388369 1.333697 1.160006 1.345413 1.162456 1.185147 1.219511 1.324828 1.171003 1.165741 1.219689 1.179536 1.246626 1.196786 1.242082 1.224605 1.180524 1.193054 1.368225 1.290623 1.338173 1.180391 1.218107 1.216974 1.342965 1.261229 1.310495 1.184938 1.509718 1.139190 1.382947 1.483433 1.246136 1.256974 1.160990 1.400123 1.227711 1.199654 1.732444 1.426642 1.195390 1.207373 1.220940 1.203895 1.555423 1.434139 1.389771 1.375467 1.542086 1.578607 1.381459 1.651249 1.342444 1.517258 1.514962 1.479052 1.629042 1.458714 1.403942 1.710419 1.427133 1.519617 1.667672 1.534221 1.835004 1.858815 1.847821 1.779275 1.713388 2.135301 1.906541 1.655671 1.809720 1.731157 1.577050 1.755152 1.820294 1.953470 1.861704 1.807324 1.807861 1.865561 1.921302 1.843409 1.932617 2.011856 2.069888 2.024209 2.142394 1.989801 2.202308 1.831731 1.859087 2.000663 2.081050 2.023251 2.027991 2.156771 2.138299 2.055944 2.147688 1.828349 2.301451 1.923721 2.022659 2.231686 2.750998 2.345842 1.890036 1.882218 1.916764 2.239868 2.508642 2.978456 2.100658 2.678498 2.820030 2.171133 2.073014 2.522374 2.276743 2.187465 1.871106 1.918085 2.295775 2.543095 2.535854 2.474808 2.373516 2.401849 2.319165 2.384324 2.319744 2.756713 2.778147 2.731943 2.537743 2.813598 2.806700 2.950317 2.798569 2.831912 2.947848 2.930108 2.850785 2.717060 2.816984 2.844541 2.791847 2.872491 2.875631 2.855379 2.949500 2.975082 2.617053 2.885999 2.754627 3.013925 2.993860 2.687505 2.913183 2.799116 2.642124 2.589204 2.610856 2.607966 2.729920 2.634637 2.691446 2.675839 2.628442 2.620929 2.947060 2.849902 2.676794 2.759382 2.900477 2.839117 3.005017 2.716787 2.647531 2.913301 2.760729 2.790023 2.813597 3.295727 2.857886 2.800135 2.914441 3.493095 2.948786 3.047753 2.930853 5.362688 57.409857 57.406348 57.406043 57.398538 57.412872 57.393872 57.406413 57.405649 57.408552 57.407087 57.397335 57.403003 57.400962 57.402091 57.387165 57.379048 57.397084 57.398147 57.396301 57.402722 57.402650 57.400167 57.381412 57.379613 57.382645 57.405468 80.072587 105.841360 1.130503400695D+03 PT16298.300S 2017-04-14T05:03:31.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13218 0.85950 0.93392 0.89208 1.00257 1.24800 1.23168 0.17546 0.41018 0.37507 1.15938 0.83092 0.83608 0.71864 0.91419 0.93064 1.17857 0.06478 0.06111 0.35761 1.17429 0.81376 0.74143 0.52071 0.90942 0.90496 0.80361 -0.06924 -0.00277 0.30477 1.17442 0.81378 0.75011 0.44541 0.89853 0.89961 0.77228 -0.09711 -0.08564 0.24706 1.17426 0.81376 0.75196 0.43540 0.92446 0.79757 0.92391 -0.16243 0.18999 -0.22581 1.17422 0.81411 0.72204 0.68323 0.93737 0.86658 0.88840 0.19869 0.12196 0.12569 1.17429 0.81371 0.75505 0.42371 0.80238 0.89630 0.93855 0.12159 -0.09213 -0.23955 1.17429 0.81372 0.75523 0.42954 0.92497 0.77857 0.93507 -0.14796 0.18801 -0.22691 1.17435 0.81390 0.74979 0.55308 0.92342 0.77021 0.93688 0.07456 0.23930 0.18767 1.17436 0.81394 0.75254 0.53661 0.92757 0.77153 0.93240 0.09588 0.23733 0.15131 1.17422 0.81430 0.72693 0.68161 0.92995 0.91026 0.88321 0.23494 0.20712 0.15762 1.17437 0.81397 0.77592 0.26284 0.78337 0.82554 0.96588 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0.81413 0.75441 0.51963 0.79653 0.91721 0.91488 0.22343 0.15995 -0.02218 1.17437 0.81414 0.75440 0.51882 0.94228 0.77026 0.91593 0.14643 0.23668 -0.02029 1.17424 0.81431 0.73482 0.68695 0.95502 0.80414 0.94446 0.23076 0.08586 0.22379 1.17425 0.81430 0.73665 0.67149 0.81275 0.94725 0.93871 0.09930 0.22602 0.21040 0.51747 0.24692 0.51767 0.25468 0.52018 0.24108 0.51994 0.23579 0.51731 0.23908 0.51592 0.26051 0.51672 0.25229 0.52022 0.24432 0.51629 0.22881 0.52076 0.24300 0.52074 0.24243 0.51757 0.24257 0.51819 0.28816 0.52044 0.23618 0.52055 0.23511 0.52142 0.27010 0.52299 0.24616 0.52174 0.24913 0.52173 0.24899 0.52165 0.24907 0.52165 0.24864 0.52090 0.24897 0.52087 0.24904 0.51958 0.24138 0.51713 0.28366 0.51612 0.25939 0.51678 0.25329 0.51804 0.28844 0.51695 0.25221 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13232 0.85936 0.94291 0.90979 0.98065 1.21573 1.23547 0.18965 0.39247 0.40997 1.15938 0.83100 0.83086 0.72053 0.92958 0.90355 1.17989 0.11431 0.05505 0.37099 1.17435 0.81377 0.74383 0.47412 0.89255 0.90217 0.79822 -0.07791 -0.07159 0.25710 1.17441 0.81381 0.74435 0.49411 0.88971 0.90201 0.77308 -0.11634 -0.08406 0.23600 1.17433 0.81383 0.74405 0.50048 0.90123 0.86130 0.84268 -0.11118 0.00158 -0.01563 1.17425 0.81414 0.71785 0.71833 0.93372 0.85398 0.88478 0.21521 0.10494 0.14213 1.17438 0.81378 0.74831 0.50334 0.83302 0.89224 0.86441 0.05795 -0.08372 -0.08510 1.17438 0.81381 0.74976 0.48862 0.90728 0.80704 0.87578 -0.12531 0.11583 -0.13161 1.17439 0.81391 0.75000 0.58310 0.91650 0.85720 0.83306 0.05206 0.19657 0.22518 1.17439 0.81393 0.75156 0.55441 0.92704 0.84490 0.83745 0.08713 0.19952 0.19085 1.17426 0.81434 0.72544 0.68954 0.92566 0.88675 0.88593 0.22999 0.18087 0.17675 1.17446 0.81401 0.77540 0.31874 0.76645 0.88921 0.87399 -0.05699 0.04598 0.06143 1.17431 0.81410 0.74438 0.54246 0.92850 0.86187 0.85047 0.05738 0.19061 0.19177 1.17433 0.81408 0.74602 0.56071 0.91951 0.86040 0.85218 0.06117 0.20441 0.20506 1.17440 0.81393 0.75247 0.56345 0.81602 0.91739 0.87429 0.17879 0.08526 0.22533 1.17439 0.81396 0.75154 0.55987 0.83682 0.90577 0.86726 0.21698 0.05848 0.21870 1.17438 0.81400 0.74967 0.55797 0.91979 0.80821 0.88585 0.06037 0.23242 0.21625 1.17440 0.81393 0.75350 0.55984 0.92679 0.79435 0.88485 0.07526 0.20889 0.19567 1.17433 0.81414 0.73117 0.64524 0.82743 0.89386 0.91173 0.04017 0.14256 0.19995 1.17443 0.81410 0.74900 0.61547 0.81150 0.87025 0.89860 0.04595 0.14650 0.15992 1.17441 0.81413 0.75408 0.52726 0.82769 0.90696 0.87147 0.21403 0.01178 0.12900 1.17441 0.81413 0.75394 0.52641 0.82345 0.91106 0.87086 0.14658 0.07198 0.13984 1.17441 0.81412 0.75365 0.52991 0.92166 0.79884 0.88409 0.04807 0.20635 0.11103 1.17441 0.81412 0.75454 0.52518 0.91939 0.79767 0.88796 0.00631 0.21509 0.13625 1.17442 0.81416 0.75414 0.54256 0.82101 0.92279 0.85735 0.15832 0.14576 0.06151 1.17442 0.81416 0.75409 0.54203 0.93662 0.79515 0.87024 0.13897 0.18281 0.04141 1.17430 0.81434 0.73440 0.68833 0.94390 0.82302 0.90676 0.21898 0.11038 0.19909 1.17431 0.81435 0.73498 0.68292 0.82695 0.91183 0.93235 0.12344 0.20167 0.21115 0.51434 0.22933 0.51390 0.27502 0.51535 0.23352 0.51723 0.23806 0.51237 0.27671 0.51151 0.27200 0.51021 0.25256 0.51642 0.23503 0.51231 0.23836 0.51622 0.22909 0.51573 0.23350 0.51429 0.26097 0.50991 0.28832 0.51757 0.25519 0.51614 0.22982 0.51297 0.26271 0.51626 0.27754 0.51640 0.25956 0.51647 0.26089 0.51651 0.26127 0.51627 0.25900 0.51617 0.25843 0.51610 0.25778 0.51542 0.26427 0.50821 0.29932 0.51301 0.26039 0.51300 0.26460 0.50925 0.30028 0.51380 0.25701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268325 -0.095129 0.093409 0.172920 0.287319 -0.559343 0.281391 0.324413 -0.401961 -0.381186 -0.689533 0.337328 -0.355850 -0.397864 -0.401325 -0.403787 -0.418911 -0.387489 -0.380590 -0.285704 -0.230810 -0.232675 -0.242144 -0.230928 -0.252019 -0.249895 -0.613502 -0.613944 0.256324 0.211085 0.251133 0.244714 0.210917 0.216490 0.237227 0.248552 0.249332 0.254695 0.250773 0.224740 0.201776 0.227235 0.254043 0.224319 0.206204 0.224040 0.222643 0.222220 0.224724 0.225396 0.226117 0.220307 0.192471 0.226598 0.222395 0.190473 0.229192 0.00000 7.16957695e-01 -2.71486859e-01 6.92459933e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8223 -0.6901 0.1760 1.9565 -138.3653 -160.4443 -164.0551 -3.2688 -4.1368 3.4434 15.9229 -6.1560 -9.7669 -3.2688 -4.1368 3.4434 100.0296 -32.7982 -12.3952 -18.9559 -25.7066 3.8062 -45.6921 1.3718 -1.9752 -7.9970 -17296.3417 -3378.1593 -776.4004 233.5553 -14.0135 540.9863 27.1891 66.3937 -5.5919 -3839.2512 -3464.8344 -687.3089 102.9590 -22.7583 146.9617 0 -1136.5519855 7.825E-9 1.427E-5 11.8383014,-4.5768683,-7.2614331,-2.4302558,-3.0756018,2.5601163 C01 [X(C26H29N1O1)] 0.7169577 -0.2714869 0.069246 @ -0.000003893 0.000010084 -0.000026617 -0.000032363 -0.000013653 0.000012712 -0.000021793 -0.000018739 0.000001166 0.000056246 0.000026633 -0.000001412 0.000028875 0.000014967 0.000001468 -0.000045663 -0.000032008 -0.000006215 -0.000018067 -0.000021391 0.000026082 -0.000074075 0.000002237 0.000001991 -0.000041256 -0.000003056 0.000010835 0.000012084 0.000010656 -0.000013970 -0.000007779 0.000021572 -0.000010740 -0.000018638 -0.000017120 0.000025322 0.000039242 0.000012942 -0.000029392 -0.000022613 0.000002532 -0.000003427 0.000017174 0.000015568 -0.000002151 0.000013115 0.000008163 -0.000014104 0.000037616 -0.000010079 -0.000000589 0.000026464 0.000003326 -0.000000886 0.000004149 0.000010218 0.000013896 0.000019253 -0.000016944 0.000025490 -0.000007313 -0.000015075 -0.000002201 0.000006243 -0.000000777 0.000007392 -0.000014018 0.000002280 -0.000002476 -0.000005392 -0.000003435 -0.000002577 -0.000004157 0.000008166 0.000006781 0.000006953 0.000001426 0.000009039 0.000006887 -0.000015855 -0.000020126 0.000027903 0.000018630 -0.000005630 0.000013542 0.000005781 0.000004469 0.000017584 -0.000001229 0.000003628 0.000004314 0.000002800 -0.000001779 -0.000003488 -0.000000002 0.000004595 0.000002988 -0.000007828 0.000002897 -0.000000731 -0.000002000 0.000003723 0.000005401 0.000000571 -0.000002191 0.000000387 0.000002824 0.000009342 0.000008189 -0.000000440 0.000001118 -0.000002359 0.000000192 -0.000007927 -0.000004188 -0.000008787 0.000005212 -0.000001613 0.000000632 -0.000006194 -0.000002107 -0.000001134 -0.000012316 0.000000246 0.000002202 -0.000005930 -0.000005503 0.000000650 0.000003514 -0.000004281 -0.000002488 -0.000004061 -0.000001913 0.000003148 -0.000009339 0.000004773 0.000000189 0.000003632 -0.000006145 -0.000000312 -0.000003050 -0.000002397 -0.000003268 0.000001254 -0.000003464 0.000001581 0.000002522 0.000002368 -0.000002233 0.000003124 -0.000001749 0.000000507 0.000000941 -0.000002164 -0.000001355 0.000007135 -0.000000110 0.000004894 0.000001970 0.000000459 0.000002857 0.000000919 -0.000001839 0.000000397 -0.000002383 -0.000002593 0.000001453 -0.000006402 0.000001211 -0.000000870 0.000001915 342.28429999999975 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005376 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.28429999999975 0 1 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19993.inp" -scrdir="/scratch/" chk=000005376-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000036 0.072890 0.022859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.149258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2375.0868711034 338 788 338 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C26H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:11,27,28,6,26,25,23,24,21,22,17,18,15,16,9,10,13,14,19,20,8,7,5,12,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s5;s6;s1;s9s12;s10s12;s7;s7;s8;s8;s2;s1s19;s15;s16;s17;s18;s21s22;s23s24;s2;s2;s6;s6;s9;s10;s11;s11;s11;s13;s14;s15;s16;s19;s19;s17;s18;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621414 0.0667414 0.0590749 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19591 LenP2D= 59141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1136.12983376064 -1136.28500309875 -0.155169338113 -1136.53049601029 -0.245492911538 -1136.53465897135 -0.004162961065 -1136.55040923985 -0.015750268500 -1136.55177690558 -0.001367665724 -1136.55189585404 -0.000118948460 -1136.55191552274 -0.000019668706 -1136.55199526162 -0.000079738875 -1136.55199434135 0.000000920268 -1136.55199594132 -0.000001599974 -1136.55199612056 -0.000000179237 -1136.55199616471 -0.000000044144 -1136.55199616635 -0.000000001642 -1136.55199616664 -0.000000000291 -1136.55199616666 -0.000000000021 -1136.55199616674 -0.000000000079 -1136.55199617 17 1.130503308079e+03 -7.390884692446e+03 2.748742517097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003618. IVT= 366692 IEndB= 366692 NGot= 4160749568 MDV= 2519224891 LenX= 2519224891 LenY= 2519110206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660653778. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 8.94D+02 1.83D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.84D+02 2.08D+00. 171 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 6.89D-01 5.62D-02. 171 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 3.28D-04 8.71D-04. 99 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 4.56D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 4.67D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 2.25D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 794 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.513 6.445 288.333 17.368 6.018 209.998 709.967 17.469 529.658 60.519 17.631 433.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6205.800S 2017-04-14T05:16:52.000+02:00 -18.78837 -13.99516 -9.96129 -9.94972 -9.92351 -9.91415 -9.91359 -9.91005 -9.90903 -9.90748 -9.90705 -9.90654 -9.90303 -9.90252 -9.90233 -9.90166 -9.90072 -9.90023 -9.89975 -9.89968 -9.89951 -9.89926 -9.89886 -9.89679 -9.89663 -9.89615 -9.89117 -9.87811 -0.96448 -0.83970 -0.78569 -0.77182 -0.76636 -0.73425 -0.70253 -0.68763 -0.67544 -0.66982 -0.66658 -0.66505 -0.65637 -0.63965 -0.62730 -0.59521 -0.56993 -0.55157 -0.54720 -0.53619 -0.53520 -0.52925 -0.52054 -0.51527 -0.48485 -0.47594 -0.46130 -0.44349 -0.43996 -0.42586 -0.42265 -0.41082 -0.40886 -0.40121 -0.39803 -0.39699 -0.39544 -0.39044 -0.38668 -0.37988 -0.37205 -0.36773 -0.36474 -0.36371 -0.36058 -0.35024 -0.34941 -0.33782 -0.32994 -0.32890 -0.32638 -0.32534 -0.32036 -0.31474 -0.31131 -0.30971 -0.30685 -0.30114 -0.29480 -0.29192 -0.28575 -0.27716 -0.27584 -0.26963 -0.23980 -0.22790 -0.22508 -0.21884 -0.21653 -0.20048 -0.17082 -0.16511 -0.06385 -0.03969 -0.03527 -0.02927 -0.02517 -0.01964 0.02556 0.04504 0.07456 0.08703 0.09115 0.09519 0.09968 0.10190 0.10389 0.10630 0.10940 0.11047 0.11443 0.11989 0.12873 0.13370 0.13526 0.13727 0.13769 0.14228 0.14437 0.14646 0.14885 0.15398 0.15655 0.15808 0.15858 0.16097 0.16477 0.17136 0.17766 0.18026 0.18302 0.18517 0.18994 0.19334 0.20455 0.20619 0.20663 0.21072 0.21329 0.21443 0.21891 0.22229 0.22300 0.22984 0.23194 0.23998 0.24491 0.25126 0.25610 0.26013 0.26432 0.26865 0.27092 0.27828 0.28226 0.28332 0.29267 0.29556 0.30046 0.30252 0.30462 0.31424 0.31830 0.32351 0.32575 0.33134 0.33406 0.33473 0.33678 0.34351 0.34760 0.35288 0.35486 0.35965 0.36461 0.36629 0.37142 0.37545 0.37637 0.37872 0.38273 0.38358 0.38572 0.39289 0.39701 0.40407 0.40493 0.40814 0.41076 0.41313 0.41811 0.42237 0.42883 0.43180 0.43497 0.44072 0.44867 0.45045 0.45085 0.45494 0.45762 0.46696 0.47151 0.47357 0.48130 0.48769 0.50133 0.50607 0.51551 0.52180 0.53091 0.54820 0.55464 0.56181 0.57088 0.58729 0.59350 0.60454 0.60892 0.62070 0.62338 0.62856 0.63089 0.63407 0.63743 0.64325 0.64433 0.65030 0.65999 0.67473 0.67826 0.69348 0.70388 0.70955 0.72917 0.73461 0.75537 0.76736 0.77680 0.79418 0.81684 0.84261 0.85558 0.86706 0.87630 0.89309 0.90097 0.90605 0.91504 0.91786 0.92445 0.92964 0.93965 0.94642 0.94888 0.95670 0.97060 0.97709 0.98439 0.99034 1.00009 1.01127 1.01822 1.03819 1.04890 1.05576 1.05853 1.06957 1.07800 1.09751 1.10255 1.10990 1.11657 1.12117 1.12908 1.13401 1.14266 1.14978 1.16566 1.17430 1.18052 1.18933 1.19745 1.21676 1.22857 1.23839 1.24825 1.25396 1.26951 1.28769 1.29471 1.32431 1.36068 1.38088 1.40288 1.41437 1.44844 1.47606 1.50076 1.51833 1.52624 1.81753 22.28312 22.40449 22.43102 22.49667 22.52318 22.54865 22.56082 22.56809 22.57192 22.58380 22.58789 22.59641 22.61146 22.62285 22.64203 22.65813 22.66876 22.68353 22.69107 22.70118 22.70312 22.73340 22.78585 22.78830 22.79839 22.80950 31.51198 41.57203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268353 -0.095100 0.093269 0.173015 0.287318 -0.559280 0.281427 0.324231 -0.401952 -0.381259 -0.689518 0.337494 -0.355983 -0.397828 -0.401198 -0.403837 -0.418934 -0.387350 -0.380593 -0.285760 -0.230811 -0.232639 -0.242097 -0.230937 -0.252024 -0.249905 -0.613519 -0.613902 0.256305 0.211054 0.251142 0.244713 0.210901 0.216478 0.237226 0.248562 0.249321 0.254675 0.250782 0.224741 0.201772 0.227246 0.254018 0.224331 0.206209 0.224046 0.222629 0.222208 0.224734 0.225400 0.226120 0.220318 0.192473 0.226596 0.222374 0.190461 0.229189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.268353 -0.095100 0.093269 0.173015 0.287318 -0.091920 0.281427 0.324231 -0.150810 -0.136546 -0.024914 0.337494 -0.107421 -0.148507 -0.146523 -0.153055 -0.191689 -0.133332 0.045920 0.144780 -0.006765 -0.010010 -0.019889 -0.006203 -0.026624 -0.023786 0.025868 0.028122 0.00000 7.29350967e-01 2.33897574e-01 -7.94349473e-02 4.47512986e+02 6.44471168e+00 2.88333360e+02 1.73676049e+01 6.01792377e+00 2.09997547e+02 -3.5768 -2.1986 -0.0006 0.0006 0.0010 4.6028 15.8286 22.4891 25.9076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8253 22.4788 25.8838 41.8294 45.1386 49.9437 57.9781 63.8087 70.3280 81.4259 97.9237 102.1192 133.2713 143.0213 162.9728 175.1577 187.7187 203.2423 212.0613 221.4550 232.1544 254.4860 260.9053 294.2335 310.5015 319.5731 346.8677 367.8869 398.5607 403.2977 405.8876 417.2018 427.8356 436.6668 465.1705 497.9377 502.3715 521.7010 561.0859 593.5573 614.0456 615.5584 619.0445 634.2421 664.6996 683.7438 701.6617 703.7749 733.6674 755.8783 770.3409 779.3929 783.1435 811.2009 821.1074 828.6864 839.9958 847.4482 852.0928 853.3724 882.0088 917.9860 924.4699 947.3102 957.7337 968.4244 975.9902 977.9545 978.5201 988.0893 988.9403 992.9049 993.5537 1003.8936 1024.5226 1027.0837 1033.5373 1034.8512 1045.0139 1058.2827 1063.1514 1081.4133 1087.8587 1089.7926 1095.3588 1102.4423 1116.7971 1139.2349 1167.2829 1170.4632 1171.0535 1178.0972 1184.8865 1189.7570 1192.0449 1227.7473 1245.2220 1248.0905 1267.4040 1268.0306 1290.5061 1292.5313 1304.8866 1312.5771 1317.3975 1322.4088 1331.3776 1356.9309 1368.9299 1373.2249 1386.4372 1391.4837 1418.6979 1420.8208 1431.0604 1432.8767 1442.8003 1461.2593 1468.2338 1471.3603 1471.6080 1472.6979 1476.6763 1477.3032 1479.8873 1484.7635 1485.9274 1486.2222 1498.2318 1567.1474 1572.9462 1579.6010 1591.8836 1605.5826 1606.2918 1616.3606 2853.4841 2863.3419 2890.9323 2967.2678 2968.8729 2979.2928 3021.0952 3027.4259 3031.5628 3057.0494 3060.5403 3072.5914 3080.0155 3085.0889 3087.1513 3117.4962 3119.4315 3125.5451 3127.0754 3136.0424 3138.2270 3140.0177 3140.5601 3149.3311 3149.4370 3161.8019 3162.9006 3163.1059 3166.4100 4.8053 2.5694 4.6088 3.9107 4.3507 3.8448 4.4875 3.9813 3.7620 3.8200 2.9956 3.3957 2.1804 3.4376 4.6878 3.4366 1.3034 3.0308 2.4448 1.0717 1.8087 3.5395 3.0654 4.2191 4.2794 3.3553 2.6977 3.3004 2.9154 2.8455 2.8467 2.9985 2.5262 3.4645 4.3335 3.7907 3.5186 3.1057 4.0723 4.0171 6.1339 5.8910 5.5159 6.3088 5.1942 4.6469 1.6811 1.6387 3.3072 2.9091 1.5057 2.3407 3.3917 1.3279 1.8620 1.5704 2.1704 1.8953 1.2974 1.2531 3.8512 1.4487 1.4465 1.5235 2.1012 1.4010 1.4126 1.4078 7.0990 5.7197 5.2630 1.3463 1.3228 2.7300 2.5634 2.1489 2.1737 1.5779 2.4124 1.7522 1.5948 1.6123 1.6600 1.4528 2.1471 1.9402 1.3348 1.4432 1.4251 1.0613 1.0680 1.9507 1.5548 1.1354 1.1441 2.8921 1.5567 1.8157 2.5280 2.5161 2.4198 1.2110 1.3917 1.3941 1.4104 1.5418 1.3764 4.5665 6.5118 6.1732 1.2053 1.4476 3.7395 1.1437 2.3309 2.2967 1.1630 1.0484 1.0627 1.1621 1.0679 1.0912 1.0797 1.8640 2.1284 1.1490 1.0920 1.0676 2.1207 7.2014 6.3932 5.8875 7.9358 6.0696 6.0778 6.3262 1.0567 1.0579 1.0689 1.0676 1.0563 1.0353 1.0731 1.0753 1.0968 1.0975 1.0916 1.1002 1.1007 1.1005 1.0987 1.0848 1.0844 1.0870 1.0875 1.0883 1.0926 1.0927 1.0876 1.0959 1.0954 1.0949 1.1013 1.1012 1.0965 0.0007 0.0008 0.0018 0.0040 0.0052 0.0057 0.0089 0.0096 0.0110 0.0149 0.0169 0.0209 0.0228 0.0414 0.0734 0.0621 0.0271 0.0738 0.0648 0.0310 0.0574 0.1351 0.1229 0.2152 0.2431 0.2019 0.1912 0.2632 0.2729 0.2727 0.2763 0.3075 0.2724 0.3892 0.5525 0.5538 0.5232 0.4980 0.7553 0.8338 1.3627 1.3151 1.2454 1.4952 1.3521 1.2800 0.4876 0.4782 1.0488 0.9793 0.5265 0.8377 1.2256 0.5148 0.7397 0.6354 0.9023 0.8020 0.5550 0.5377 1.7652 0.7193 0.7284 0.8055 1.1355 0.7741 0.7928 0.7933 4.0049 3.2902 3.0327 0.7820 0.7694 1.6210 1.5853 1.3356 1.3680 0.9956 1.5522 1.1562 1.0621 1.1109 1.1574 1.0166 1.5178 1.3893 0.9809 1.1036 1.1440 0.8567 0.8629 1.5952 1.2861 0.9469 0.9578 2.5685 1.4222 1.6665 2.3925 2.3836 2.3744 1.1920 1.3962 1.4151 1.4422 1.5886 1.4374 4.9539 7.1898 6.8588 1.3651 1.6514 4.4345 1.3603 2.8125 2.7782 1.4264 1.3189 1.3497 1.4823 1.3626 1.3944 1.3871 2.3969 2.7464 1.4925 1.4206 1.3894 2.8046 10.4205 9.3196 8.6552 11.8485 9.2188 9.2394 9.7380 5.0696 5.1101 5.2634 5.5384 5.4854 5.4142 5.7705 5.8066 5.9390 6.0430 6.0242 6.1196 6.1524 6.1714 6.1692 6.2119 6.2171 6.2562 6.2654 6.3059 6.3396 6.3476 6.3203 6.4041 6.4019 6.4492 6.4911 6.4915 6.4770 0.2300 0.5442 0.0655 0.2202 0.5008 0.1115 0.0923 0.2351 0.1485 0.2602 0.0398 0.7392 3.1357 0.0674 0.4300 1.0997 0.2994 0.5168 0.4577 1.0023 1.4222 0.7840 0.9728 1.3018 0.8128 0.7653 8.9877 2.9350 0.8558 0.1195 0.0202 1.0575 1.0260 1.8023 3.6779 11.1566 7.2420 10.1337 10.5379 23.8128 1.4554 3.3729 5.0713 3.0334 6.5818 3.3377 63.5061 33.3042 3.9603 35.4963 70.4349 9.5052 14.0967 27.7532 19.1010 0.9925 3.2975 30.9868 1.8777 0.5770 4.1446 6.2533 2.5656 2.5754 5.1599 1.9265 1.6577 0.2011 113.3760 0.1337 0.3745 0.4585 0.4549 10.1976 11.9339 8.0048 65.9573 24.9681 3.8917 2.0530 5.2452 0.8435 15.4138 15.8040 7.0341 11.7083 10.8863 2.9971 17.9165 0.1308 0.8999 66.9813 69.9733 3.6641 1.1455 306.7085 1.5938 7.0765 14.5392 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